OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of isowighteone


Physiochemical Properties
Molecular Weight 338.359 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 19
Exact Molecular Weight 338.115 nRing 3
Solubility: LogS -3.175 nHRing 1
Solubility: LogP 4.434 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 49.4123
nHD 3 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.626
Synth 2.7
Natural Product Likeliness 1.892
NR-PPAR-gamma 0.953
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.029
Pgp-sub 0.698
HIA 0.006
CACO-2 -4.813
Distribution
MDCK 0.0000122
BBB 0.013
PPB 0.977611
VDSS 0.683
Metabolism
FU 0.0227853
CYP1A2-inh 0.965
CYP1A2-sub 0.167
CYP2c19-inh 0.921
CYP2c19-sub 0.052
CYP2c9-inh 0.813
CYP2c9-sub 0.907
CYP2d6-inh 0.936
CYP2d6-sub 0.654
CYP3a4-inh 0.542
CYP3a4-sub 0.108
Excretion
CL 8.162
T12 0.795
Toxicity
hERG 0.043
Ames 0.086
ROA 0.242
SkinSen 0.931
Carcinogencity 0.108
EI 0.931
Respiratory 0.144
NR-Aromatase 0.831
Antiviral Prediction
Antiviral Yes
Prediction 0.869111
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A database of all the medicinal plants having PAN India presence.
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